N-[4-(4-Isobutyryl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CC(C)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4
InChI=1S/C23H27N3O4/c1-16(2)23(28)26-11-9-25(10-12-26)19-6-4-18(5-7-19)24-22(27)17-3-8-20-21(15-17)30-14-13-29-20/h3-8,15-16H,9-14H2,1-2H3,(H,24,27)
GSIHNCKVBIFVNW-UHFFFAOYSA-N
CSID:2413085, http://www.chemspider.com/Chemical-Structure.2413085.html (accessed 15:08, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.73 (Adapted Stein & Brown method) Melting Pt (deg C): 257.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-013 (Modified Grain method) Subcooled liquid VP: 9.53E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 290.7 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7526.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.134E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -14.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0729 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9137 (months ) Biowin4 (Primary Survey Model) : 3.3603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2148 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5364 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.27E-008 Pa (9.53E-011 mm Hg) Log Koa (Koawin est ): 15.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 236 Octanol/air (Koa) model: 431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 444.6788 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.318 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 496.2 Log Koc: 2.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.169 (BCF = 1.475) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 1.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.302E+012 hours (2.626E+011 days) Half-Life from Model Lake : 6.875E+013 hours (2.865E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.17e-005 0.521 1000 Water 41.5 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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